Université Paul Sabatier - Bat. 3R1b4 - 118 route de Narbonne 31062 Toulouse Cedex 09, France

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Cuny Jérôme

Assistant professor

E-mail : jerome.cuny[AT]irsamc.ups-tlse.fr

Address : Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse Cedex 4, France

Office : 210 Building 3R1B4

Phone : +33 (0)5 61 55 68 36

Fax : +33 (0)5 61 55 60 65

ORCID iD iconorcid.org/0000-0002-7882-9156


2020 : Habilitation to Supervise Researches (March 2020, Université Paul Sabatier) : Theoretical study of the physicochemical properties of aqueous systems : from the gas to the condensed phase.

2016-2018 : Two half-years CNRS delegation at LCPQ, University Paul Sabatier, Toulouse, France.

Since 2012 : Assistant professor / Maître de Conférence in the Laboratoire de Chimie et Physique Quantiques of the University Paul Sabatier, Toulouse, France.

2010 - 2012 : Associate researcher in the group of Pr. Michele Parrinello at the Computational Science Department of the University of Lugano / Department of Chemistry and Applied Biosciences of the ETH Zürich.

2007 - 2010 : PhD in Chemistry in the Inorganic Theoretical Chemistry Group at the Ecole Nationale Supérieure de Chimie de Rennes, France, under the supervision of Pr. Régis Gautier. "Solid-State NMR and modeling : converging tools for the development of new materials".

- Full curriculum vitae (french)

- Full curriculum vitae (english)



Since my two-years post-doc in the group of Pr. Michele Parrinello, my research activities aim at studying dynamical phenomena to understand how thermal and quantum fluctuations can influence the physical properties and the reactivity of chemical systems. For example, I am particularly interested in temperature dependent nuclear magnetic resonance properties of liquids and condensed matter systems.

Parrinello's group picture in 2012
Parrinello’s group picture in 2012

Since my arrival in the LCPQ in 2012, I have extended my studies to various aggregates of chemical and astro-chemical interest, in particular, molecular aggregats. For instance, some recent studies were devoted to the properties and reactivity of polycyclic aromatic hydrocarbons (PAHs), water clusters, protonated water clusters and methanol clusters.

To carry out these projects, I use various quantum chemical tools, mainly based on the density functional theory (DFT) and the density functional based tight-binding (DFTB) method, molecular dynamics, metadynamics and other enhanced sampling approaches. My work is generally performed in collaboration with experimentalists for the synthesis and the characterisation of compounds.

deMon2k and deMonNano Developpers Workshop 2016 in Zhengzhou (China).
deMon2k and deMonNano Developpers Workshop 2016 in Zhengzhou (China).

I am also involved in the developpement of the deMonNano code (which is a DFTB code) in what concerns all molecular dynamics related routines. More recently, I also started to implement some fonctionalities in the deMon2k code (a DFT code) so I belong to the deMon community (see the above picture).

- Full publication list


- Maxime Morinière (2012-2013) Master 2 training period : "Ab Initio Molecular Dynamics Study of the Addition of Hydrogen to Carbon Monoxide in Water Aggregates" (Supervisor).

- Thi Thuong Nguyen (2011-2015) PhD : "First-Principles Calculations of Solid-State Transition Metal NMR Parameters in Inorganic Materials" (Co-supervisor).

- Kseniia Korchagina (2012-2016) PhD : "Molecular Dynamics Study of the Structural, Dynamic and Thermodynamic Properties of Molecular Aggregates" (Co-supervisor).

- Arthur Huguenot (2016) Master 1 training period : "Structural, dynamical and thermodynamics properties of methanol clusters" (Supervisor).

- Linjie Zheng (2017-now) PhD : "Excited States and Solvatochromism Properties of Large Organic Molecules : from in vivo cell imaging to dye-sensitized solar cells" (Supervisor).

- Fernand Louisnard (2018-now) PhD : "Energy Landscapes and Nuclear Quantum Effects : Parallel-Tempering Path-Integral Molecular Dynamics Approach" (Co-supervisor).

- Nicolas Cinq (2019-now) PhD : "Influence of Impurities on Water-(solvant/gas hydrate) Interfaces Probed by Molecular Dynamics" (Co-supervisor).


L1 Level :
- 2014-2016 Responsable de l’UE chimie de la formation Cap Réussite
- 2014-2016 Chimie en Cap Réussite S0, S1a et S1b (cours/TD)
- 2013-2017 Responsable de la formation S2 Rebondir
- 2012-2020 Responsable de l’UE Chimie du S2 Rebondir
- 2012-2019 Atomistique en S2 Rebondir (cours/TD)
- 2013-2020 Accompagnement L1 Parcours Spéciaux

L2 Level :
- 2013-202à Atomistique et liaison chimique I L2 Parcours Spéciaux (Cours/TD)
- 2013-2020 Atomistique et liaison chimique II L2 Parcours Spéciaux (TD)

L3 Level :
- 2012-2020 Structure Géométrique et Réactivité L3 Chimie (TD)
- 2013-2020 Thermodynamique et Cinétique L3 Chimie (TP)

M1 Level :
- 2012-2016 Résonance magnétique nucléaire en M1 Sciences Physiques et Chimiques Fondamentale (cours/TD/TP)
- 2012-2020 Propriétés fondamentales des matériaux en M1 Sciences et Techniques de la Matière et de l’Énergie, Mention Matériaux (TP)


Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

Molecules 2019, 24, 1653

deMon2k is a readily available program specialized in Density Functional Theory (DFT) simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involving ground and excited electronic states. [...]

Size-Dependent Proton Localization in Hydrated Uracil Clusters : A Joint Experimental and Theoretical Study

J. Chem. Phys. 2019, 150, 014303

A collision-induced dissociation study of hydrated protonated uracil (H2O)n=1-15UH+ clusters is reported. The mass-selected clusters collide with water molecules and rare gases at a controlled center of mass collision energy. From these measurements, absolute fragmentation cross sections and branching ratios are extracted as a function of the uracil hydration. For small clusters, up to n = 4, we observe that only neutral water molecules are evaporated upon collisions, whereas, for larger clusters, neutral uracil is also evaporated. [...]

The Ouzo Effect to Selectively Assemble Molybdenum Clusters into Nanomarbles or Nanocapsules with Increased HER Activity

Chem. Commun. 2018, 54, 13387

Metal cluster nanoparticles are obtained by simple solvent shifting called the Ouzo effect. Remarkably, the assembly of [Mo6Br8L6]2- (L = Br- or NCS-) cluster units can be directed into nanomarbles or nanocapsules depending on the cluster chemistry. When deposited on electrodes, these nanoparticles show good activities in electro- chemical water splitting under mild conditions.

Evaluation of Gas-to-Liquid 17O Chemical Shift of Water : A Test Case for Molecular and Periodic Approaches

J. Chem. Theory Comput. 2018, 14, 4041−4051

Modeling liquid water features is a challenging and ongoing task that brings together a number of computational issues related to the description both of its electronic and geometrical structure. In order to go a step further in the understanding of this peculiar liquid, we present a thorough analysis of NMR gas-to-liquid 17O and 1H shifts of water using density functional theory based molecular dynamics. [...]

Metal Atom Clusters as Building Blocks for Multifunctional Proton-Conducting Materials : Theoretical and Experimental Characterization

Inorg. Chem. 2018, 57, 9814-9825

The search for new multifunctional materials displaying proton-conducting properties is of paramount necessity for the development of electro-chromic devices and supercapacitors as well as for energy conversion and storage. In the present study, proton conductivity is reported for the first time in three molybdenum cluster-based materials : (H)4[Mo6Br6S2(OH)6]-12H2O and (H)2[Mo6X8(OH)6]-12H2O (X = Cl, Br). We show that the self-assembling of the luminescent [Mo6Li8(OH)a6]2−/4− cluster units leads to both luminescence and proton conductivity (σ = 1.4 × 10-4 S·cm-1 in (H)2[Mo6Cl8(OH)6]-12H2O under wet conditions) in the three materials. [...]

Conformational Study and Chiroptical Properties of Chiral Dimethyl- Ethylenedithio-Tetrathiafulvalene (DM-EDT-TTF)

Chimia 2018, 72, 389-393

The enantiopure dimethyl-ethylenedithio-tetrathiafulvalene (DM-EDT-TTF) donor exists as biaxial (ax, ax) and biequatorial (eq, eq) conformers in equilibrium. DFT calculations combined with free energy surface (FES) analysis establish that the (ax, ax) form is more stable by 0.7 kcal·mol-1 than the (eq, eq) one and that the inter- conversion process involves a sequential conformational change through a boat type (ax, eq) conformer with an activation energy of 3 kcal.mol-1. [...]

Density-functional tight-binding approach for metal clusters, nanoparticles, surfaces and bulk : application to silver and gold

J. Phys. Condens. Matter 2018, 30, 30

Density-functional based tight-binding (DFTB) is an efficient quantum mechanical method that can describe a variety of systems, going from organic and inorganic compounds to metallic and hybrid materials. The present topical review addresses the ability and performance of DFTB to investigate energetic, structural, spectroscopic and dynamical properties of gold and silver materials. [...]

Theoretical investigation of the solid–liquid phase transition in protonated water clusters

Phys. Chem. Chem. Phys. 2017, 19, 27288

Protonated water clusters have received a lot of attention as they offer tools to bridge the gap between molecular and bulk scales of water. However, their properties are still not fully understood and deserve further theoretical and experimental investigations. In this work, we simulate the caloric curves of protonated water clusters (H2O)nH+ (n = 20–23). [...]

DeMon Developer’s Workshop 2016

The 16th deMon Developer’s Workshop has been organised in Zhengzhou (China) in May 4th to 7th 2016 by Prof. Dennis Salahub and Prof. Dongqing Wei. It was followed by a deMon2k and deMonNano Tutorial.